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Ac5Pm2Pt5

Alexandria ALEX

Alex-ID: agm005646831 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Pm2Pt5
Alex-ID
agm005646831
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.68
ų
Cell a
4.2519
Å
Cell b
7.4840
Å
Cell c
13.1989
Å
α angle
71.00
°
β angle
80.73
°
γ angle
73.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pm2Pt5
Ac
5.00 · 41.7%
Pm
2.00 · 16.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.9763
eV/atom
Corrected total energy
-72.1995
eV
Raw total energy
-72.1995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Ac4Pt3 Pm5Pt3 PmPt

Computed at

2023-06-19 05:22:33.479555

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646831).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005646831
data_agm005646831
_cell_length_a     4.25190
_cell_length_b     7.48402
_cell_length_c     13.19891
_cell_angle_alpha  71.00454
_cell_angle_beta   80.73100
_cell_angle_gamma  73.49703
_cell_volume       379.68246
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.34609 0.25741 0.05040 1.00000
  Ac3 Ac 0.25820 0.12624 0.35736 1.00000
  Ac4 Ac 0.74180 0.87376 0.64264 1.00000
  Ac5 Ac 0.65391 0.74259 0.94960 1.00000
  Pm1 Pm 0.95848 0.29613 0.78692 1.00000
  Pm2 Pm 0.04152 0.70387 0.21308 1.00000
  Pt1 Pt 0.88599 0.81061 0.41742 1.00000
  Pt2 Pt 0.31218 0.56168 0.81397 1.00000
  Pt3 Pt 0.68782 0.43832 0.18603 1.00000
  Pt4 Pt 0.11402 0.18939 0.58258 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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